2-hydroxy-5-{1-[2-methyl-2-(morpholin-4-yl)propyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 530578
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(c(c2cc(C(=O)O)c(cc2)O)ncc1)CC(N1CCOCC1)(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1nccn1CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2,21-7-9-25-10-8-21)12-20-6-5-19-16(20)13-3-4-15(22)14(11-13)17(23)24/h3-6,11,22H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: RBJRRHPWBDCZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{1-[2-methyl-2-(morpholin-4-yl)propyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{1-[2-methyl-2-(morpholin-4-yl)propyl]imidazol-2-yl}benzoic acid
• 别名: 2-hydroxy-5-[1-(2-methyl-2-morpholin-4-ylpropyl)-1H-imidazol-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.5079713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30723095
• LogD (pH = 7.4): -0.026123721
• Log P: 0.05158806
• 摩尔折射率: 104.3988 cm^3
• 极化性: 36.49129 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.23
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5